ISOTHERMAL COMPRESSIBILITY OF SPC/E WATER

Molecular dynamics computer simulations on rigid SPC/E water molecules were performed. The goal of the simulations is to study the behavior of isothermal compressibility, which was calculated in the simulations at T = 298, 273, and 248 K. The calculated isothermal compressibilities at these temperatures display a trend contrary to the experimental observations. The hydrogen-bonded network in water was also investigated. No correlation between the temperature dependence of isothermal compressibility and the number of hydrogen-bonded pentagons was observed. © 1990 American Chemical Society.